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NMR and Computational Studies of Ba8Ga16Sn30 Clathrates

  • Sergio Yanuen Rodriguez (a1), Xiang Zheng (a2), Laziz Saribaev (a3) and Joseph H Ross (a4)

We have synthesized type-VIII and type-I Ba8Ga16Sn30 clathrates by using different annealing treatments, confirmed with XRD and electron microprobe measurements. NMR lineshape measurements identified a broad resonance corresponding to first-order-shifted satellites. Simulations for the type I structure based on first principles calculations provided an excellent fit to the data, with the best agreement provided by the calculated lowest-energy configuration, having no Ga-Ga bonds. These results allow us to address local configurations within the random type-I alloy, as well as atomic displacements and bond-length distributions, which we compare to experiment.

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